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Valinomycin in 1223 spc water molecules. The temperature is controlled by
a Nosé-Hoover thermostat while
electrostatics are handled by a shifted
Coulombic potential. The water is
defined as a rigid body while bond
constraints are applied to all chemical bonds
in the valinomycin. Truncated octahedral boundary
conditions are used.
W Smith
2003-05-12